五水头孢他啶的不变性建模:来自200秒同步微晶实验的分子特性。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-06-01 Epub Date: 2012-05-17 DOI:10.1107/S0108768112017831

C J Schürmann, K Pröpper, T Wagner, B Dittrich

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引用次数: 11

摘要

报道了第三代头孢菌素类抗生素五水头孢他啶的结构。利用同步辐射和最新的探测器技术在极短的时间内进行了数据收集，说明单晶x射线衍射可以在短时间内作为筛选数百种化合物的技术。结构细化利用不变量，即非球形散射因子，允许从衍射实验中获得更多信息。可以筛选的性质包括键拓扑参数、经验氢键能、分子偶极矩和静电势。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Invariom modeling of ceftazidime pentahydrate: molecular properties from a 200 second synchrotron microcrystal experiment.

The structure of ceftazidime pentahydrate, a third generation cephalosporin antibiotic, is reported. Data collection was carried out in a remarkably short time with synchrotron radiation and the latest detector technology, illustrating that single-crystal X-ray diffraction can be used as a technique for screening hundreds of compounds in a short amount of time. Structure refinement made use of invarioms, namely non-spherical scattering factors, which allow more information to be derived from a diffraction experiment. Properties that can be screened are bond-topological parameters, empirical hydrogen-bond energies, molecular dipole moments and electrostatic potentials.

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来源期刊

Acta Crystallographica Section B-structural Science 化学-晶体学

自引率

5.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.